Publications related to The tautomeric structures of 3(5),3 '(5 ')-azopyrazole [(E)-1,2-di(1H-pyrazol-3(5)-yl)diazene)]: The combined use of NMR and electronic spectroscopies with DFT calculations

Related publications (31)

Automated all-functionals infrared and Raman spectra

Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...

Nature Portfolio2024

Applications of the thawed Gaussian approximation to electronic spectroscopy

Eriks Kletnieks

The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...

EPFL2024

Pressure stabilization effect on the donor-acceptor polyiodide chains in tetraethylammonium bis(diiodine) triiodide - insights from Raman spectroscopy

Nicola Casati, Tomasz Poreba

Polyiodides present high bonding flexibility already at ambient conditions, and undergo significant pressure-induced structural deformations. Resonant Raman spectroscopy has been widely used to study I-I bonds in various polyiodides, but it carries a risk ...

Royal Soc Chemistry2024

Resonant Tip-Enhanced Raman Spectroscopy of a Single-Molecule Kondo System

Jiri Dolezal

Tip-enhanced Raman spectroscopy (TERS) under ultrahigh vacuum and cryogenic conditions enables exploration of the relations between the adsorption geometry, electronic state, and vibrational fingerprints of individual molecules. TERS capability of reflecti ...

Amer Chemical Soc2024

Stabilization versus competing de-metalation, trans-metalation and (cyclo)-dehydrogenation of Pd porphyrins at a copper surface

Francesco Armillotta

Metal-porphyrins are studied intensively due their potential applications, deriving from the variety of electronic and chemical properties, tunable by selecting metal centers and functional groups. Metalation, de- and trans-metalation processes are fundame ...

Royal Soc Chemistry2024

Light Emission and Conductance Fluctuations in Electrically Driven and Plasmonically Enhanced Molecular Junctions

Zhiyuan Xie, Christophe Marcel Georges Galland, Wen Chen, Sakthi Priya Amirtharaj, Konstantin Malchow

Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical functionalities o ...

Amer Chemical Soc2024

Advanced Silicon and SWIR Single-Photon Avalanche Diodes: Design, Simulation, and Characterization

Ekin Kizilkan

Low-level light detection with high spatial and timing accuracy is a growing area of interest by virtue of applications such as light detection and ranging (LiDAR), biomedical imaging, time-resolved Raman spectroscopy, and quantum applications. Single-phot ...

EPFL2024

Demonstration of a sparse sensor placement technique to the limited diagnostic set in a fusion power plant

Artur Perek, Lorenzo Martinelli

DEMO will have a limited diagnostic set for optimization of reactor performance, and limited diagnostic coverage due to challenging reactor conditions. This poses challenges for control, especially for detachment control which is planned to be performed wi ...

Elsevier Science Sa2024

Well-Defined Ti Surface Sites in Ziegler-Natta Pre-Catalysts from 47/49Ti Solid-State Nuclear Magnetic Resonance Spectroscopy

Pierrick Berruyer

Treatment of Ziegler-Natta (ZN) catalysts with BCl3 improves their activity by increasing the number of active sites. Here we show how Ti-47/49 solid-state nuclear magnetic resonance (NMR) spectroscopy enables us to understand the electronic structure of t ...

Amer Chemical Soc2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Investigation of room-temperature single-photon emitters in GaN-based materials and GaN/AlN quantum dots

Johann Nicolaï Stachurski

Over the past decade, quantum photonics platforms aiming at harnessing the fundamental properties of single particles, such as quantum superposition and quantum entanglement, have flourished. In this context, single-photon emitters capable of operating at ...

EPFL2024

Photogeneration of Hydrogen: Insights from a Pt(II)-Complex Incorporated into a Covalent Organic Framework

Federico De Biasi

Pt(II)-based molecular catalysts stand as a prototypical system in hydrogen evolution reactions (HER) owing to their consistently elevated activity levels. Their integration into heterogeneous systems thus provides an ideal platform to develop catalytic ma ...

Wiley-VCH Verlag2024

Carboxylic acid isomer-directed synthesis of CdS nanocluster isomers

Mingyang Liu

Selective synthesis of nanocluster (NC) isomers with tailored structures holds significant importance for enhancing their applications. Here, we develop an effective strategy for the selective synthesis of CdS NC isomers through the judicious choice of a p ...

Royal Soc Chemistry2024

Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets

Iurii Timrov

Recent neutron-diffraction experiments in honeycomb CrI3 quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence of this gap has been attributed to strong in-plane Dzyaloshinskii-Moriya or Kita ...

2023

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

Jiri Vanicek, Yannick Calvino Alonso, Eriks Kletnieks

Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...

2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

Manuel Cordova

Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

EPFL2023

Using Hadamard Transform Multiplexed IR Spectroscopy Together with a Segmented Ion Trap for the Identification of Mobility-Selected Isomers

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Vasyl Yatsyna, Ali H Abikhodr

The high isomeric complexity of glycans makes them particularly difficult to analyze. While ultra-high-resolution ion mobility spectrometry(IMS) can offer rapid baseline separation of many glycan isomers,their unambiguous identification remains a challengi ...

2023

Fluorescence crosstalk reduction by modulated excitation-synchronous acquisition for multispectral analysis in high-throughput droplet microfluidics

Christoph Merten, Jatin Panwar

Crosstalk between fluorescent biomarkers significantly limits the resolution of multispectral fluorescence analysis in real-time droplet-microfluidics applications. The crosstalk is a result of overlapping emission and excitation spectra of different fluor ...

ROYAL SOC CHEMISTRY2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023